REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jmd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSKYECP ICLMALREAV QTPCGHRFCK ACIIKSIRDA GHKCPVDNEI DATA SEQUENCE LLENQLFPDN FAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 P HA 0.103 4.522 4.420 -0.001 0.000 0.268 2 P C -1.396 175.903 177.300 -0.002 0.000 1.205 2 P CA -0.452 62.647 63.100 -0.001 0.000 0.771 2 P CB 0.771 32.470 31.700 -0.001 0.000 0.858 3 L N 3.581 124.802 121.223 -0.003 0.000 2.272 3 L HA 0.171 4.508 4.340 -0.005 0.000 0.289 3 L C 0.019 176.885 176.870 -0.007 0.000 1.032 3 L CA 0.020 54.857 54.840 -0.005 0.000 0.810 3 L CB 0.303 42.359 42.059 -0.005 0.000 1.205 3 L HN -0.027 8.201 8.230 -0.003 0.000 0.422 4 G N 6.141 114.935 108.800 -0.010 0.000 2.220 4 G HA2 0.010 3.959 3.960 -0.017 0.000 0.221 4 G HA3 0.010 3.964 3.960 -0.010 0.000 0.221 4 G C -1.064 173.827 174.900 -0.015 0.000 2.189 4 G CA -0.689 44.403 45.100 -0.013 0.000 1.153 4 G HN 0.150 8.433 8.290 -0.010 0.000 0.621 5 S N 2.911 118.597 115.700 -0.024 0.000 2.565 5 S HA 0.033 4.495 4.470 -0.013 0.000 0.276 5 S C 0.100 174.675 174.600 -0.041 0.000 1.326 5 S CA 0.480 58.664 58.200 -0.027 0.000 1.045 5 S CB 0.920 64.097 63.200 -0.037 0.000 0.918 5 S HN -0.008 8.285 8.310 -0.028 0.000 0.505 6 K N 3.579 123.970 120.400 -0.015 0.000 2.616 6 K HA 0.059 4.329 4.320 -0.084 0.000 0.241 6 K C -1.417 175.241 176.600 0.096 0.000 0.961 6 K CA -0.546 55.743 56.287 0.003 0.000 0.942 6 K CB -0.404 32.130 32.500 0.057 0.000 1.153 6 K HN 0.125 8.378 8.250 0.005 0.000 0.452 7 Y N -0.909 119.372 120.300 -0.032 0.000 2.945 7 Y HA -0.408 4.107 4.550 -0.059 0.000 0.161 7 Y C -1.952 173.917 175.900 -0.050 0.000 1.672 7 Y CA 0.532 58.605 58.100 -0.046 0.000 0.920 7 Y CB -0.800 37.638 38.460 -0.038 0.000 1.489 7 Y HN 0.428 8.488 8.280 -0.367 0.000 0.354 8 E N 0.106 120.315 120.200 0.015 0.000 2.317 8 E HA 0.155 4.526 4.350 0.035 0.000 0.270 8 E C -1.644 174.948 176.600 -0.014 0.000 0.885 8 E CA -2.144 54.263 56.400 0.010 0.000 0.760 8 E CB 3.092 32.793 29.700 0.001 0.000 1.227 8 E HN -0.483 7.842 8.360 -0.060 0.000 0.434 9 C N 6.379 125.700 119.300 0.035 0.000 2.349 9 C HA 0.557 5.077 4.460 0.100 0.000 0.348 9 C C -0.801 174.253 174.990 0.107 0.000 1.223 9 C CA -3.762 55.320 59.018 0.106 0.000 1.746 9 C CB -0.829 27.004 27.740 0.155 0.000 2.360 9 C HN 0.337 8.594 8.230 0.043 0.000 0.533 10 P HA -0.040 4.407 4.420 0.044 0.000 0.226 10 P C -0.290 177.058 177.300 0.079 0.000 1.153 10 P CA 1.611 64.760 63.100 0.082 0.000 0.777 10 P CB 0.097 31.846 31.700 0.081 0.000 0.794 11 I N -1.485 119.152 120.570 0.112 0.000 2.252 11 I HA -0.311 3.877 4.170 0.029 0.000 0.245 11 I C 1.334 177.473 176.117 0.037 0.000 1.102 11 I CA 2.304 63.637 61.300 0.055 0.000 1.385 11 I CB 0.307 38.332 38.000 0.042 0.000 1.064 11 I HN 0.126 8.389 8.210 0.191 0.061 0.414 12 C N -5.880 113.449 119.300 0.049 0.000 3.392 12 C HA 0.277 4.750 4.460 0.021 0.000 0.301 12 C C 0.514 175.521 174.990 0.028 0.000 1.354 12 C CA -1.136 57.901 59.018 0.032 0.000 1.732 12 C CB 1.797 29.557 27.740 0.034 0.000 2.269 12 C HN -0.383 7.891 8.230 0.073 0.000 0.673 13 L N -2.471 118.772 121.223 0.033 0.000 3.843 13 L HA -0.432 3.988 4.340 0.025 -0.065 0.411 13 L C -1.071 175.812 176.870 0.021 0.000 1.205 13 L CA 1.064 55.919 54.840 0.024 0.000 0.945 13 L CB -2.990 39.078 42.059 0.014 0.000 1.929 13 L HN 0.154 8.313 8.230 0.046 0.098 0.934 14 M N -2.723 116.893 119.600 0.028 0.000 2.724 14 M HA 0.282 4.772 4.480 0.016 0.000 0.310 14 M C -1.032 175.283 176.300 0.025 0.000 1.217 14 M CA -1.818 53.495 55.300 0.022 0.000 0.894 14 M CB 3.748 36.361 32.600 0.021 0.000 1.719 14 M HN -0.754 7.537 8.290 0.039 0.023 0.479 15 A N -0.125 122.704 122.820 0.016 0.000 2.466 15 A HA 0.028 4.361 4.320 0.021 0.000 0.238 15 A C 0.074 177.668 177.584 0.016 0.000 1.074 15 A CA 0.088 52.132 52.037 0.013 0.000 0.774 15 A CB 0.440 19.437 19.000 -0.005 0.000 1.015 15 A HN 0.183 8.339 8.150 0.010 0.000 0.498 16 L N 0.623 121.856 121.223 0.017 0.000 2.500 16 L HA -0.171 4.202 4.340 0.055 0.000 0.272 16 L C 0.148 177.022 176.870 0.007 0.000 1.149 16 L CA -0.230 54.628 54.840 0.030 0.000 0.897 16 L CB -0.371 41.709 42.059 0.035 0.000 1.178 16 L HN 0.385 8.625 8.230 0.016 0.000 0.473 17 R N 4.893 125.412 120.500 0.031 0.000 2.202 17 R HA 0.009 4.345 4.340 -0.007 0.000 0.334 17 R C -0.116 176.214 176.300 0.050 0.000 1.036 17 R CA -0.864 55.250 56.100 0.023 0.000 0.878 17 R CB 0.255 30.572 30.300 0.029 0.000 1.067 17 R HN -0.235 8.066 8.270 0.052 0.000 0.457 18 E N 2.021 122.249 120.200 0.046 0.000 3.991 18 E HA -0.512 3.936 4.350 0.163 0.000 0.331 18 E C -1.511 175.187 176.600 0.162 0.000 0.628 18 E CA 1.775 58.248 56.400 0.122 0.000 1.192 18 E CB -0.698 29.070 29.700 0.113 0.000 1.683 18 E HN 0.675 9.035 8.360 -0.001 0.000 0.416 19 A N -4.773 118.116 122.820 0.115 0.000 1.679 19 A HA -0.301 4.226 4.320 0.114 -0.139 0.221 19 A C -1.108 176.572 177.584 0.160 0.000 1.286 19 A CA 0.684 52.797 52.037 0.127 0.000 0.693 19 A CB -0.907 18.157 19.000 0.107 0.000 1.179 19 A HN -0.134 7.900 8.150 0.084 0.167 0.226 20 V N -1.251 118.764 119.914 0.168 0.000 2.350 20 V HA 0.405 4.759 4.120 0.173 -0.130 0.276 20 V C -0.877 175.345 176.094 0.213 0.000 1.028 20 V CA -2.062 60.346 62.300 0.179 0.000 0.860 20 V CB 0.757 32.670 31.823 0.149 0.000 0.990 20 V HN 0.703 8.999 8.190 0.177 0.000 0.453 21 Q N 8.619 128.542 119.800 0.205 0.000 2.286 21 Q HA 0.263 4.868 4.340 0.189 -0.152 0.257 21 Q C 0.094 176.241 176.000 0.245 0.000 0.941 21 Q CA -0.790 55.134 55.803 0.203 0.000 0.912 21 Q CB 2.415 31.248 28.738 0.159 0.000 1.192 21 Q HN 0.803 9.195 8.270 0.204 0.000 0.410 22 T N 4.949 119.658 114.554 0.258 0.000 2.874 22 T HA 0.422 4.915 4.350 0.239 0.000 0.281 22 T C 0.420 175.236 174.700 0.192 0.000 0.994 22 T CA -2.874 59.378 62.100 0.253 0.000 1.015 22 T CB -0.342 68.724 68.868 0.330 0.000 1.028 22 T HN 0.745 9.034 8.240 0.263 0.109 0.523 23 P HA -0.122 4.364 4.420 0.110 0.000 0.225 23 P C -0.163 177.184 177.300 0.079 0.000 1.148 23 P CA 2.242 65.415 63.100 0.122 0.000 0.779 23 P CB -0.619 31.154 31.700 0.121 0.000 0.780 24 C N -3.202 116.160 119.300 0.103 0.000 2.432 24 C HA -0.093 4.395 4.460 0.046 0.000 0.282 24 C C 1.146 176.082 174.990 -0.089 0.000 1.388 24 C CA 0.697 59.752 59.018 0.063 0.000 1.777 24 C CB -1.055 26.807 27.740 0.203 0.000 1.882 24 C HN -0.054 8.216 8.230 0.151 0.051 0.520 25 G N -0.529 108.243 108.800 -0.047 0.000 2.176 25 G HA2 -0.325 3.617 3.960 -0.030 0.000 0.232 25 G HA3 -0.325 3.523 3.960 -0.187 0.000 0.232 25 G C -1.134 173.665 174.900 -0.168 0.000 0.986 25 G CA -0.128 44.901 45.100 -0.118 0.000 0.643 25 G HN -0.096 8.042 8.290 0.054 0.184 0.522 26 H N 1.431 120.527 119.070 0.044 0.000 2.473 26 H HA 0.125 4.596 4.556 -0.142 0.000 0.327 26 H C -0.749 174.475 175.328 -0.172 0.000 1.105 26 H CA -1.374 54.606 56.048 -0.112 0.000 1.280 26 H CB 1.418 31.099 29.762 -0.134 0.000 1.450 26 H HN -0.185 8.070 8.280 0.060 0.061 0.492 27 R N 3.129 123.530 120.500 -0.164 0.000 2.407 27 R HA 0.397 4.971 4.340 0.070 -0.193 0.303 27 R C -1.190 174.890 176.300 -0.367 0.000 0.981 27 R CA -0.552 55.493 56.100 -0.091 0.000 0.905 27 R CB 1.897 32.238 30.300 0.068 0.000 1.099 27 R HN 0.452 8.636 8.270 -0.143 0.000 0.459 28 F N -0.138 119.882 119.950 0.117 0.000 2.640 28 F HA 0.291 4.862 4.527 0.074 0.000 0.324 28 F C -0.804 175.036 175.800 0.067 0.000 1.077 28 F CA -1.531 56.516 58.000 0.079 0.000 0.965 28 F CB 4.536 43.572 39.000 0.061 0.000 1.351 28 F HN 0.271 8.727 8.300 0.261 0.000 0.487 29 C N 0.365 119.818 119.300 0.256 0.000 2.689 29 C HA 0.120 4.818 4.460 0.123 -0.164 0.409 29 C C 1.646 176.718 174.990 0.136 0.000 1.293 29 C CA 0.418 59.527 59.018 0.150 0.000 2.136 29 C CB 0.151 27.955 27.740 0.106 0.000 2.719 29 C HN 0.711 9.115 8.230 0.290 0.000 0.644 30 K N 3.950 124.410 120.400 0.100 0.000 2.442 30 K HA -0.299 4.075 4.320 0.090 0.000 0.198 30 K C -0.024 176.605 176.600 0.050 0.000 1.042 30 K CA 2.744 59.078 56.287 0.078 0.000 0.958 30 K CB 0.002 32.543 32.500 0.069 0.000 0.766 30 K HN 0.494 8.798 8.250 0.090 0.000 0.474 31 A N -3.328 119.519 122.820 0.045 0.000 2.026 31 A HA 0.069 4.398 4.320 0.015 0.000 0.198 31 A C 1.103 178.693 177.584 0.010 0.000 1.390 31 A CA 1.522 53.572 52.037 0.022 0.000 0.915 31 A CB -0.197 18.814 19.000 0.019 0.000 0.974 31 A HN 0.201 8.313 8.150 0.058 0.072 0.477 32 C N -0.711 118.604 119.300 0.025 0.000 2.432 32 C HA -0.324 4.133 4.460 -0.005 0.000 0.277 32 C C 1.823 176.784 174.990 -0.048 0.000 1.249 32 C CA 3.806 62.828 59.018 0.006 0.000 1.725 32 C CB -1.954 25.815 27.740 0.048 0.000 2.028 32 C HN -0.202 8.056 8.230 0.048 0.000 0.477 33 I N 0.773 121.310 120.570 -0.056 0.000 2.315 33 I HA -0.416 3.569 4.170 -0.309 0.000 0.248 33 I C 1.092 177.133 176.117 -0.126 0.000 1.117 33 I CA 2.603 63.792 61.300 -0.185 0.000 1.404 33 I CB 0.003 37.882 38.000 -0.202 0.000 1.071 33 I HN -0.713 7.510 8.210 0.021 0.000 0.419 34 I N -0.754 119.781 120.570 -0.058 0.000 2.226 34 I HA -0.599 3.546 4.170 -0.041 0.000 0.245 34 I C 1.545 177.621 176.117 -0.068 0.000 1.100 34 I CA 3.986 65.259 61.300 -0.045 0.000 1.374 34 I CB -0.312 37.677 38.000 -0.017 0.000 1.057 34 I HN -0.187 8.005 8.210 -0.029 0.000 0.413 35 K N -1.902 118.461 120.400 -0.062 0.000 2.525 35 K HA -0.152 4.130 4.320 -0.062 0.000 0.192 35 K C 0.265 176.812 176.600 -0.089 0.000 1.029 35 K CA 0.985 57.233 56.287 -0.064 0.000 1.029 35 K CB -0.603 31.872 32.500 -0.042 0.000 0.814 35 K HN 0.014 8.234 8.250 -0.050 0.000 0.503 36 S N -3.224 112.405 115.700 -0.117 0.000 2.505 36 S HA 0.088 4.489 4.470 -0.115 0.000 0.216 36 S C 0.350 174.844 174.600 -0.176 0.000 1.018 36 S CA 2.328 60.444 58.200 -0.139 0.000 0.911 36 S CB 1.665 64.768 63.200 -0.162 0.000 0.818 36 S HN -0.577 7.454 8.310 -0.120 0.207 0.497 37 I N -3.635 116.813 120.570 -0.203 0.000 3.526 37 I HA 0.601 4.849 4.170 -0.288 -0.251 0.294 37 I C -0.191 175.571 176.117 -0.593 0.000 1.229 37 I CA 0.285 61.395 61.300 -0.316 0.000 1.408 37 I CB 1.067 38.971 38.000 -0.160 0.000 1.127 37 I HN -0.661 7.331 8.210 -0.167 0.118 0.439 38 R N -2.283 118.008 120.500 -0.348 0.000 2.393 38 R HA -0.033 4.009 4.340 -0.498 0.000 0.244 38 R C -0.101 176.093 176.300 -0.178 0.000 0.920 38 R CA 1.284 57.210 56.100 -0.290 0.000 1.076 38 R CB -0.061 30.180 30.300 -0.099 0.000 1.119 38 R HN -0.460 7.681 8.270 -0.214 0.000 0.524 39 D N -1.393 118.905 120.400 -0.170 0.000 2.929 39 D HA -0.012 4.575 4.640 -0.088 0.000 0.291 39 D C 0.091 176.327 176.300 -0.106 0.000 1.086 39 D CA 0.234 54.168 54.000 -0.110 0.000 0.971 39 D CB 0.867 41.616 40.800 -0.085 0.000 1.275 39 D HN -0.169 7.997 8.370 -0.205 0.081 0.469 40 A N -1.184 121.563 122.820 -0.122 0.000 1.896 40 A HA 0.270 4.545 4.320 -0.075 0.000 0.213 40 A C 0.125 177.642 177.584 -0.112 0.000 1.306 40 A CA 0.664 52.642 52.037 -0.098 0.000 0.626 40 A CB 1.465 20.413 19.000 -0.086 0.000 0.994 40 A HN -0.392 7.674 8.150 -0.140 0.000 0.475 41 G N -4.032 104.677 108.800 -0.152 0.000 2.601 41 G HA2 0.051 3.915 3.960 -0.161 0.000 0.291 41 G HA3 0.051 3.968 3.960 -0.072 0.000 0.291 41 G C -3.004 171.785 174.900 -0.184 0.000 1.456 41 G CA 0.051 45.064 45.100 -0.144 0.000 0.804 41 G HN -0.756 7.434 8.290 -0.167 0.000 0.499 42 H N 1.061 120.112 119.070 -0.032 0.000 3.092 42 H HA 0.119 4.646 4.556 -0.048 0.000 0.263 42 H C -0.904 174.405 175.328 -0.032 0.000 1.611 42 H CA 1.071 57.098 56.048 -0.035 0.000 1.457 42 H CB -1.025 28.723 29.762 -0.023 0.000 1.731 42 H HN 0.434 8.746 8.280 0.053 0.000 0.532 43 K N 0.089 120.499 120.400 0.017 0.000 2.551 43 K HA 0.864 5.519 4.320 0.038 -0.311 0.269 43 K C -1.563 174.998 176.600 -0.065 0.000 0.949 43 K CA -2.383 53.905 56.287 0.002 0.000 0.849 43 K CB 3.657 36.157 32.500 -0.001 0.000 1.411 43 K HN -0.464 7.726 8.250 -0.050 0.031 0.432 44 C N -0.018 119.260 119.300 -0.038 0.000 2.499 44 C HA 0.371 4.638 4.460 -0.322 0.000 0.386 44 C C -0.196 174.754 174.990 -0.068 0.000 1.293 44 C CA -3.160 55.793 59.018 -0.110 0.000 1.884 44 C CB -1.007 26.797 27.740 0.108 0.000 2.509 44 C HN 0.489 8.735 8.230 0.027 0.000 0.566 45 P HA -0.217 4.169 4.420 -0.056 0.000 0.220 45 P C -0.624 176.668 177.300 -0.014 0.000 1.148 45 P CA 2.225 65.288 63.100 -0.061 0.000 0.803 45 P CB -0.079 31.577 31.700 -0.074 0.000 0.782 46 V N -2.523 117.396 119.914 0.008 0.000 2.307 46 V HA -0.229 3.879 4.120 -0.021 0.000 0.245 46 V C 0.905 176.988 176.094 -0.019 0.000 1.045 46 V CA 2.360 64.641 62.300 -0.032 0.000 1.024 46 V CB 0.113 31.838 31.823 -0.163 0.000 0.651 46 V HN -0.386 7.793 8.190 0.049 0.040 0.449 47 D N -5.094 115.313 120.400 0.011 0.000 2.539 47 D HA -0.015 4.646 4.640 0.036 0.000 0.232 47 D C -0.557 175.778 176.300 0.058 0.000 1.256 47 D CA -0.582 53.449 54.000 0.051 0.000 0.810 47 D CB 1.463 42.332 40.800 0.115 0.000 1.090 47 D HN -0.628 7.755 8.370 0.021 0.000 0.519 48 N N -1.772 116.953 118.700 0.043 0.000 2.735 48 N HA -0.489 4.357 4.740 0.019 -0.094 0.248 48 N C -1.540 174.001 175.510 0.052 0.000 1.083 48 N CA 1.519 54.589 53.050 0.034 0.000 0.703 48 N CB -1.334 37.166 38.487 0.022 0.000 1.005 48 N HN 0.284 8.683 8.380 0.032 0.000 0.550 49 E N -2.081 118.166 120.200 0.080 0.000 2.343 49 E HA 0.114 4.505 4.350 0.069 0.000 0.269 49 E C -0.388 176.257 176.600 0.074 0.000 1.047 49 E CA -1.717 54.734 56.400 0.085 0.000 0.874 49 E CB 1.151 30.923 29.700 0.119 0.000 1.033 49 E HN -0.740 7.681 8.360 0.101 0.000 0.409 50 I N 3.153 123.762 120.570 0.065 0.000 2.587 50 I HA 0.089 4.539 4.170 0.070 -0.239 0.284 50 I C -0.284 175.875 176.117 0.070 0.000 1.134 50 I CA -0.994 60.343 61.300 0.063 0.000 1.410 50 I CB -1.151 36.876 38.000 0.045 0.000 1.392 50 I HN 0.228 8.474 8.210 0.059 0.000 0.545 51 L N 8.649 129.923 121.223 0.084 0.000 2.381 51 L HA 0.338 4.723 4.340 0.075 0.000 0.274 51 L C -2.529 174.402 176.870 0.102 0.000 0.988 51 L CA -1.656 53.233 54.840 0.082 0.000 0.824 51 L CB 2.654 44.751 42.059 0.063 0.000 1.263 51 L HN -0.104 8.045 8.230 0.105 0.144 0.410 52 L N 0.488 121.730 121.223 0.033 0.000 2.330 52 L HA 0.355 4.676 4.340 -0.031 0.000 0.271 52 L C 1.812 178.681 176.870 -0.002 0.000 1.013 52 L CA -2.222 52.597 54.840 -0.036 0.000 0.816 52 L CB 1.628 43.608 42.059 -0.132 0.000 1.287 52 L HN 0.174 8.421 8.230 0.030 0.000 0.435 53 E N 3.216 123.420 120.200 0.006 0.000 2.110 53 E HA -0.389 3.959 4.350 -0.003 0.000 0.193 53 E C 1.887 178.430 176.600 -0.096 0.000 0.988 53 E CA 3.759 60.149 56.400 -0.016 0.000 0.804 53 E CB -0.196 29.508 29.700 0.005 0.000 0.745 53 E HN 0.767 9.138 8.360 0.018 0.000 0.458 54 N N -3.119 115.515 118.700 -0.111 0.000 2.457 54 N HA -0.217 4.396 4.740 -0.211 0.000 0.180 54 N C 0.223 175.574 175.510 -0.265 0.000 1.050 54 N CA 1.980 54.925 53.050 -0.174 0.000 0.906 54 N CB -1.330 37.093 38.487 -0.107 0.000 0.968 54 N HN 0.323 8.636 8.380 -0.087 0.014 0.445 55 Q N -2.474 117.233 119.800 -0.155 0.000 2.432 55 Q HA -0.075 4.270 4.340 0.008 0.000 0.205 55 Q C -0.194 175.739 176.000 -0.113 0.000 0.945 55 Q CA -0.106 55.661 55.803 -0.061 0.000 0.924 55 Q CB 0.324 29.090 28.738 0.047 0.000 1.016 55 Q HN -0.513 7.523 8.270 -0.100 0.174 0.503 56 L N 0.721 121.819 121.223 -0.209 0.000 2.367 56 L HA -0.191 4.341 4.340 0.062 -0.155 0.275 56 L C -0.591 176.047 176.870 -0.386 0.000 1.129 56 L CA 0.466 55.231 54.840 -0.124 0.000 0.839 56 L CB 0.556 42.586 42.059 -0.048 0.000 1.133 56 L HN -0.840 7.104 8.230 -0.199 0.167 0.453 57 F N 2.588 122.578 119.950 0.066 0.000 2.536 57 F HA 0.404 4.957 4.527 0.042 0.000 0.322 57 F C -2.709 173.127 175.800 0.060 0.000 1.144 57 F CA -2.957 55.073 58.000 0.050 0.000 0.924 57 F CB 2.577 41.598 39.000 0.035 0.000 1.181 57 F HN 0.205 8.665 8.300 0.266 0.000 0.438 58 P HA -0.071 4.605 4.420 0.160 -0.160 0.265 58 P C -1.336 176.054 177.300 0.150 0.000 1.193 58 P CA -0.075 63.119 63.100 0.158 0.000 0.765 58 P CB 0.298 32.068 31.700 0.116 0.000 0.823 59 D N 3.631 124.127 120.400 0.160 0.000 2.389 59 D HA -0.099 4.600 4.640 0.099 0.000 0.247 59 D C -0.293 176.046 176.300 0.064 0.000 1.128 59 D CA 0.200 54.278 54.000 0.131 0.000 0.884 59 D CB 1.578 42.472 40.800 0.155 0.000 1.194 59 D HN 0.567 8.940 8.370 0.188 0.110 0.441 60 N N 5.154 123.836 118.700 -0.029 0.000 2.469 60 N HA 0.011 4.521 4.740 -0.384 0.000 0.239 60 N C 0.249 175.683 175.510 -0.127 0.000 1.053 60 N CA -0.272 52.666 53.050 -0.186 0.000 0.937 60 N CB 0.396 38.798 38.487 -0.141 0.000 1.163 60 N HN 0.183 8.563 8.380 -0.001 0.000 0.509 61 F N 2.417 122.353 119.950 -0.024 0.000 2.693 61 F HA 0.198 4.693 4.527 -0.054 0.000 0.303 61 F C -0.903 174.879 175.800 -0.030 0.000 1.097 61 F CA -1.359 56.617 58.000 -0.040 0.000 1.330 61 F CB -0.593 38.379 39.000 -0.046 0.000 1.067 61 F HN -0.230 7.423 8.300 -1.079 0.000 0.565 62 A N 0.103 122.810 122.820 -0.189 0.000 2.251 62 A HA -0.004 4.314 4.320 -0.002 0.000 0.209 62 A C -0.052 177.506 177.584 -0.043 0.000 1.187 62 A CA 0.682 52.657 52.037 -0.103 0.000 0.823 62 A CB -0.386 18.498 19.000 -0.193 0.000 0.846 62 A HN -0.092 7.873 8.150 -0.360 -0.031 0.486 63 K N 0.000 120.382 120.400 -0.030 0.000 2.780 63 K HA 0.000 4.305 4.320 -0.024 0.000 0.191 63 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 63 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 63 K HN 0.000 8.151 8.250 -0.030 0.081 0.543